8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile

C26H27ClN8 — CID 158659705

IUPAC8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
SMILES[2H][C@@](Nc1cc(Cl)c2ncc(C#N)c(NCC(C)(C)C)c2c1)(c1cccnc1)c1cn(C2CC2)nn1
InChIInChI=1S/C26H27ClN8/c1-26(2,3)15-31-23-17(11-28)13-30-25-20(23)9-18(10-21(25)27)32-24(16-5-4-8-29-12-16)22-14-35(34-33-22)19-6-7-19/h4-5,8-10,12-14,19,24,32H,6-7,15H2,1-3H3,(H,30,31)/t24-/m1/s1/i24D
InChIKeyICPGPMRWPDJXHG-VNFZBKMJSA-N
MW488.02 g/mol
LogP5.74
Rot. Bonds7

About 8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile

8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (PubChem CID 158659705) has the molecular formula C26H27ClN8 and a molecular weight of 488.02 g/mol. Its IUPAC name is 8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
PubChem CID158659705
Molecular FormulaC26H27ClN8
Molecular Weight488.02 g/mol
Exact Mass487.21
IUPAC Name8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
SMILES[2H][C@@](Nc1cc(Cl)c2ncc(C#N)c(NCC(C)(C)C)c2c1)(c1cccnc1)c1cn(C2CC2)nn1
InChIInChI=1S/C26H27ClN8/c1-26(2,3)15-31-23-17(11-28)13-30-25-20(23)9-18(10-21(25)27)32-24(16-5-4-8-29-12-16)22-14-35(34-33-22)19-6-7-19/h4-5,8-10,12-14,19,24,32H,6-7,15H2,1-3H3,(H,30,31)/t24-/m1/s1/i24D
InChIKeyICPGPMRWPDJXHG-VNFZBKMJSA-N
XLogP5.74
TPSA104.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.02
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[(2-fluoro-2-methylpropyl)amino]quinoline-3-carbonitrile
CID 158055946
8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-thieno[2,3-c]pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 134196578
8-chloro-6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(2S)-2-phenylpropyl]amino]quinoline-3-carbonitrile
CID 140819405
8-chloro-6-[[(1-cyclopropyltriazol-4-yl)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 134197329
6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)-8-methylsulfonylquinoline-3-carbonitrile
CID 140819477
8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[1-(difluoromethyl)cyclopropyl]methylamino]quinoline-3-carbonitrile
CID 158876281
8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 134196623
6-[[(1-tert-butyltriazol-4-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 134197227
8-chloro-6-[[(S)-(1-cyclopentyltriazol-4-yl)-pyridin-3-ylmethyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile
CID 134196432
8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 134196095
6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-(1-phenylethylamino)quinoline-3-carbonitrile
CID 134196863
8-chloro-6-[[(R)-(2-chlorophenyl)-deuterio-[1-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 140819277

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
The IUPAC name of 8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (CID 158659705) is 8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.
What is the SMILES notation for 8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
The canonical SMILES for 8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is [2H][C@@](Nc1cc(Cl)c2ncc(C#N)c(NCC(C)(C)C)c2c1)(c1cccnc1)c1cn(C2CC2)nn1.
What is the InChIKey of 8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
The InChIKey is ICPGPMRWPDJXHG-VNFZBKMJSA-N. The full InChI is InChI=1S/C26H27ClN8/c1-26(2,3)15-31-23-17(11-28)13-30-25-20(23)9-18(10-21(25)27)32-24(16-5-4-8-29-12-16)22-14-35(34-33-22)19-6-7-19/h4-5,8-10,12-14,19,24,32H,6-7,15H2,1-3H3,(H,30,31)/t24-/m1/s1/i24D.
What are the key properties of 8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile has a molecular weight of 488.02 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 158659705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).